Dear Dr. Postnikov and Ravi,
thanks for your reply.
It is odd, I have already followed what you mentioned in your emails
1. same systemlabel 2. same folder 3. not preceding by a false XV using
command !!!!
Still I receive the warning !!!!
below is my input:
SystemName GaNPSS
SystemLabel GaNPSS
NumberOfSpecies 4
NumberOfAtoms 72
%block ChemicalSpeciesLabel
;;;;;;;;;;;;
;;;;;;;;;;;
%endblock ChemicalSpeciesLabel
%block PAO.BasisSizes
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
%endblock PAO.BasisSizes
Diag.Divide-and-Conquer F
LatticeConstant 1 Ang
%block LatticeParameters
;;;;;;;;;;;;;;;;;;;;;;; 90 90 90
%endblock LatticeParameters
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
2 0 0 0
0 2 0 0
0 0 12 0
%endblock kgrid_Monkhorst_Pack
XC.functional LDA
XC.authors CA
Solution.Method diagon
MeshCutoff 400 Ry
DM.Tolerance 1.d-5
DM.NumberPulay 3
MaxSCFIterations 150
WriteCoorStep .true.
WriteForces .true.
WriteKbands .true.
WriteCoorXmol .true.
WriteBands .true.
MD.TypeOfRun CG
MD.VariableCell .false.
MD.NumCGsteps 0
MD.MaxForceTol 0.01 eV/Ang
DM.MixingWeight 0.1
MD.UseSaveXV .true.
UseSaveData .true.
Regards,
